(1s 2 2s 2 2p 1 3d 1 ) 3 D Mg 6+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3232.
N.V.Novikov // Wave Function Value Database;
http://cdfe.sinp.msu.ru/services/wftables/
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3d- electron | |
| 1 | 3d | 2.415404 | 1.07987480 |
| 2 | 3d | 5.748728 | .02602828 |
| 3 | 4d | 2.853050 | -.09450847 |
| 4 | 5d | 9.043219 | -.00118865 |
| 5 | 4d | 12.206475 | -.00089842 |
| ORB.ENERGY,a.u. | -2.827100 | ||
| NORM | 1.000000 | < R > | 1.420233 | < R2 > | 2.321787 | < 1/R > | .830003 | < 1/R**2 > | .839317 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 4.657251 | 1.08750466 |
| 2 | 3p | 5.785151 | -.11008423 |
| 3 | 2p | 11.102125 | .02229870 |
| 4 | 5p | 13.484932 | .00441714 |
| 5 | 4p | 25.363524 | -.00042499 |
| 6 | 5p | 4.583667 | .01308219 |
| 7 | 5p | 78.819817 | -.00000776 |
| 8 | 4p | 3.657608 | -.01027668 |
| 9 | 4p | 3.594518 | .00140365 |
| ORB.ENERGY,a.u. | -8.934900 | ||
| NORM | 1.000000 | < R > | .523120 | < R2 > | .332180 | < 1/R > | 2.425540 | < 1/R**2 > | 8.002443 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 10.548502 | .34483234 |
| 2 | 2s | 4.250855 | -.79662426 |
| 3 | 3s | 6.444446 | -.27572537 |
| 4 | 4s | 22.944527 | .00138223 |
| 5 | 5s | 12.609727 | -.01471023 |
| 6 | 5s | 4.877804 | .01711509 |
| ORB.ENERGY,a.u. | -9.202500 | ||
| NORM | 1.000000 | < R > | .594618 | < R2 > | .414770 | < 1/R > | 2.452237 | < 1/R**2 > | 24.371247 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 11.197706 | .92309618 |
| 2 | 1s | 17.420902 | .07859532 |
| 3 | 2s | 10.049481 | .01685276 |
| 4 | 3s | 12.703089 | -.01583619 |
| 5 | 4s | 63.477500 | -.00005862 |
| 6 | 5s | 27.800976 | .00112932 |
| 7 | 5s | 7.449511 | .00012763 |
| ORB.ENERGY,a.u. | -56.187000 |
| NORM | 1.000000 | < R > | .129619 | < R2 > | .022532 | < 1/R > | 11.651983 | < 1/R**2 > | 273.792483 |
Total Energy= -174.56668864 a.u.
Kinetic Energy= 174.55990897 a.u.
Potential Energy= -349.12659761 a.u.
Virial Ratio = -2.00003884